tert-Butyl (2S)-2-methylpiperazine-1-carboxylate

HCID 10081508CAS 169447-70-5

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Grundinformationen

Standard-SMILES: C[C@H]1CNCCN1C(=O)OC(C)(C)C
InChIKey: DATRVIMZZZVHMP-QMMMGPOBSA-N
Summenformel: C10H20N2O2
Durchschnittliche Molmasse: 200,28 g/mol
Monoisotopische Masse: 200,15247789

Namen und Bezeichner

Bevorzugter Name: tert-Butyl (2S)-2-methylpiperazine-1-carboxylate
IUPAC: tert-butyl (2S)-2-methylpiperazine-1-carboxylate
Englischer Name: (S)-1-N-Boc-2-methylpiperazine
Summenformel: C10H20N2O2
Molmasse: 200.28

Namen und Synonyme

169447-70-5Tert-butyl (2S)-2-methylpiperazine-1-carboxylateDTXSID804352901,1-Dimethylethyl (2S)-2-methyl-1-piperazinecarboxylateRefChem:891734DTXCID20386116629-890-4(S)-1-N-Boc-2-Methylpiperazine(S)-1-Boc-2-methylpiperazine(S)-1-BOC-2-METHYL-PIPERAZINE(S)-tert-butyl 2-methylpiperazine-1-carboxylateMFCD01862121

Weitere Namen anzeigen

(R)-TERT-BUTYL 2-METHYLPIPERAZINE-1-CARBOXYLATE(S)-1-Boc-2-methl-piperazine(S)-N-Boc-2-methylpiperazine(R)-2-METHYL-1-BOC-PIPERAZINE1-Boc-2-(S)-Methyl Piperazine(S)-N1-BOC-2-METHYLPIPERAZINE

S-1-N-Boc-2-methylpiperazine1-PIPERAZINECARBOXYLIC ACID, 2-METHYL-, 1,1-DIMETHYLETHYL ESTER, (2S)-EN300-159795(S)-1-(tert-Butoxycarbonyl)-2-methylpiperazine(S)-1-N-Boc-2-methyl piperazine(R)-1-N-Boc-2-methylpiperazineEVZ55R4KPMtert-butyl (S)-2-methylpiperazine-1-carboxylate

Datenbank-Bezeichner

CAS: 169447-70-5
PubChem CID: 10081508
DTXSID: DTXSID80435290
UNII: EVZ55R4KPM
EC Number: 629-890-4
Nikkaji: J674.086C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 41,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 211

Physikochemische Eigenschaften

Schmelzpunkt: 43 to · 43.0 to 47.0 °C
Siedepunkt: 268.7 · 268.7±15.0 °C(Predicted)
Dichte: 0.997 · 0.997±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 8.49 · 8.49±0.40(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C10H20N2O2/c1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m0/s1
InChIKey: DATRVIMZZZVHMP-QMMMGPOBSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCNC[C@@H]1C
CAS Datenbank: 169447 · 169447-70-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (13.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H411 (86.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.